"The Plan"

Software releases

4.42 --
Officially, the 4.42 Software Release is an update to 4.41.
All 4.42 programs, toolkits, servers, databases and languages are
are functionally identical to that v4.41 except for documented bug
fixes and enhancements
and all existing 4.41 licenses are valid for 4.42.
You can find an informal description of this release in my
"4.42 cover letter",
a complete description in the
Daylight
4.42 Release Notes
and documentation complete in every detail
and complete detailed documentation in the
Daylight On-line Documentation for this release.

We will be describing the 4.42 software this morning in our talks about
the "current release".
Since the 4.42 software was released recently, much of the material will
probably be new to those of you who aren't beta testers.
Jeremy will provide an
overview of the 4.42 release.
Then, after a coffee break, Craig will go into more detail about
many recent
enchancements to the database servers.

4.51 components in 4.42 --
The way things turned out, many 4.51 components were ready to go by
the time 4.42 was released:
the Thor and Merlin servers,
the Daylight Common Gateway Interface,
the HTML documentation
and the HTML/FTP distribution mechanism.
The 4.5x components are so much better than those in 4.41
that we just couldn't resist shipping them.
Since the servers are 100% backwards compatible and everything else is
new, compatibility considerations don't prevent us from doing so.

4.51 --
Version 4.5 will be a "minor revision" of the Daylight software.
A revison allows us to change languages and fix more fundamental bugs
than is possible in a fully-compatible update.
Along with a large number of evolutionary changes,
Version 4.5 includes two major systematic changes:
a shift to HTML-oriented interfaces and
the introduction of the Daylight reaction handling system.

With 4.5, Daylight is jumping into HTML-oriented interfaces with both feet.
(But not quite head-first: we'll continue to support X-Windows and Remote
Toolkit interfaces.)
Our commitment to HTML interfaces goes far beyond a few snappy Web pages.
Virtually everything we do that involves a human-computer interface
will be done via HTML.
We expect to use HTML interfaces for
all our documentation,
programming references,
both special-purpose and general-purpose database interfaces,
database management,
marketing,
software distribution,
license management,
meeting registration,
bug reporting, and
contributed code distribution
(to name a few).
I will be discussing the HTML-based interfaces in detail tomorrow morning.

Much of the 4.5x functionality is avaliable on the demo machines here
at this meeting.

Release date for 4.51 is expected mid-1996.

4.52 --
We expect to provide a (minor!) 4.52 update in late 1996.
Release 4.52 is not expected to contain any major component changes.
We're planning
incremental improvements in server performance and features,
additional DCGI toolkit functionality,
introduction of new databases (and corresponding interfaces),
support of one or more additional platforms,
and the inevitable bug fixes.

With 4.5, Daylight is jumping into HTML-oriented interfaces with both feet.
(But not quite head-first: we'll continue to support X-Windows and Remote

4.6x --
We'll be ready for another minor software revision about a year from now.

Assuming the DCGI interfaces in 4.5x are well-accepted,
the general plan is to develop a 4.6 release which is
completely server-based,
i.e., interfaces will be exclusively HTML-oriented.
It seems likely that the 4.6x DCGI interfaces will
make use of CEX and Java.

It may include versions operating under
native Macintosh/OS and Windows/NT.
If so, it will be as "first class" environments, i.e., all functionality
will be supported: servers, toolkits, DCGI interfaces, etc.

Version 4.6 may also include a revamped combinatorics package which will
be integrated into the mainstream data system (more like the approach
used with reactions than the current monomer-based combinatorics package).

If things fall into place
(i.e., if G*d and Anthony smile on us and Mother Nature is willing)
we may be ready to release Ipcress, a 3-D shape similarity
search which works on small molecules (shapes) and proteins (holes).
Among other advantages, it appears that Ipcress is 3-5 orders of
magnitude faster than similar existing methods.

User interfaces

As you'll see, we're moving to HTML-oriented user interfaces.
We're convinced that this is a wonderful move for both ourselves
and our customers: server-based interfaces solve so many problems.
However, we're not entirely certain that our customers are
convinced that this is the way to go.

We've built an HTML-oriented system for user interfaces called the
Daylight Common Gateway Interface ("DCGI").
We've included the basics of DCGI in the current (4.42) software.
The first real introduction of the interface will be in the 4.51 software,
which will also contain conventional user interfaces (i.e., X-windows).
We hope that our users will respond with unadulterated approval.
If so, we plan to move ahead with it and in the best scenario,
the interfaces in the 4.6 release will exclusively HTML-oriented.
If not, I guess we'll have to think of something else.

We believe we have overcome all major technical obstacles to making an
HTML interface a reality.
There are a number of significant challenges remaining before this interface
can be considered fully functional.
What remains to be seen is whether such an interface
will live up to its apparent promise,
will become an enabling technology for chemists
and will become the chemical information interface of chioce.

This interface is available here, today, on all the computers in the
breakout room.
We'll be talking more about it tomorrow morning in detail.
Please give it a try this week and let us know what you think.
We need your feedback as we never have before.

Documentation

Our documentation is now provided entirely in HTML.
Using an HTML browser such as Netscape,
you can access
all documentation
that was previously provided in a variety of forms.
These include the Daylight Manuals (e.g., Theory, Administration),
programming references (e.g., man(1) pages),
Release notes,
online help
and even the User Guides for our X-windows programs!

In the current release, we also provide documentation in the previous
formats, e.g., hard copy, Postscript, man(1) sources, etc.
Should we continue to do so in future releases?

Databases

We are expanding the number of "canned" databases that we offer.
Jeremy's presentation tomorrow,
"Database Round-up", will describe
our current set of databases in detail.
Here's an overview of the prospects.

ACD --
We now offer MDL's Available Chemicals Directory for use with existing
Thor/Merlin systems as well as a slick HTML interface.
It's usually updated twice a year.
MDL imposes very restrictive rules limiting demonstrations of this database,
so if you're interested, try out it out here at MUG '96.

Aldrich --
We have the Aldrich catalog data in house,
complete with structures, product descriptions and prices,
directly from Aldrich.
This apparently contains structures from
Aldrich Flavors & Fragrances,
Aldrich Catalog Handbook of Fine Chemicals,
The 1995 Sigma-Aldrich Steroid Reference Collection,
Sigma Aldrich Library of Rare Chemicals Structure Index and
Sigma Biochemicals/Organic Compounds for
Research and Diagnostic Reagents.
We expect to produce an aldrich96 database to be delivered with
with our 4.51 software release.
The redistribution agreement and price have not been finalized but we
expect it to be very reasonable.

Beilstein --
Oh, man, we were so close to a deal allowing us to deliver the whole
Beilstein database in Thor format.
However, when the Beilstein Institute was bought out,
negotiations went back to square one.
We hope to be able to provide this database within a year,
but at this point we can't promise anything.

Infochem --
The "Infochem" database is a comprehensive database of reactions from the
chemical literature.
It is related to the Spresi database: all molecules which appear as
reactants or products in Infochem are in Spresi.
The historical subsets
"ChemSynth" (70,000 reactions) and
"ChemReact" (400,000 reactions)
will be available with our software release 4.51.
We are planning to offer the whole database (2,000,000+ reactions)
later this year.

Maybridge --
We will continue to update and support the Maybridge Catalog.

MedChem --
The MedChem database from BioByte Corp has been updated with literature
through the end of 1995.
The updated database is named medchem96.
It contains new CLOGP and CMR calculations which reflect
the new fragment data available in Daylight Release 4.42.
There are no longer "a", "b", or "c" versions of this database.
medchem96 contains CLOGP and CMR values as well as
3-D coordinates computed by Rubicon.

NCI --
About two weeks ago, the National Cancer Institute has (finally!) released
some biological activity data, which we have just received.
The new data consists of
carcinogenicity and AIDS screening results
for about 25,000 of the 125,000 non-proprietary structures
in their database.
We will incorporate this into the NCI database and release it as
nci96 with the 4.51 software release.

Spresi --
The spresi95 database continues to grow in popularity and utility
(MP Merlin, reaction data).
We will continue to distribute the spresi95 version until
we get the '96 update.
It now looks like future updates will be licensed directly from Viniti
rather than through Infochem
and that content and coverage will not change.

TSCA --
The EPA has released a new version of the TSCA (Toxic Substance Control Act)
database although we have not yet received it (as of this writing).
We are uncertain whether to continue supporting TSCA.
On the plus side,
TSCA contains a lot (40K) of high quality structures,
"official" names, CAS numbers and it's free.
On the negative side, it contains no associated data
and only a handful of people have ordered it.
We are looking for user feedback on this one.

WDI --
Derwent continues to provide updates for the World Drug Index of
extremely high quality.
We will continue to distribute, support and update this database.
The current version is 95.4, distributed as database wdi954.

Platforms

Most Daylight Software users currently work with SGI's and Suns.
All of our SGI users have migrated away from Irix 4.0.5x;
most to Irix 5.x, a few to 6.x.
Most of our Sun users have moved from SunOS 4.x to Solaris 2.4.

We may reduce support for HP-UX to "by request".

We are considering support of other operating systems this year.
An AIX port is planned: although very few of our customers are using RS/6000's,
the new PPC-based machines running AIX look like they will be great servers.
If so we'll be ready.
With a little help from our friends at UCSF we can provide an OSF-1 port
(e.g., for DEC Alpha's); however, nobody's asked for it.

We will be experimenting with native ports for Windows NT and Macintosh 7.5.
The resultant ports would provide stand-alone "PC" capability and may even
offer some performance improvement over a remote-toolkit based system.